(2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanedioic acid

C13H19NO8S — CID 57286075

IUPAC(2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanedioic acid
SMILESCC(=O)SC[C@@H](C)C(=O)N(CC(=O)O)[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C13H19NO8S/c1-7(6-23-8(2)15)12(20)14(5-11(18)19)9(13(21)22)3-4-10(16)17/h7,9H,3-6H2,1-2H3,(H,16,17)(H,18,19)(H,21,22)/t7-,9+/m1/s1
InChIKeyYBFZKWFBWHCSCS-APPZFPTMSA-N
MW349.36 g/mol
LogP0.13
Rot. Bonds10

About (2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanedioic acid

(2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanedioic acid (PubChem CID 57286075) has the molecular formula C13H19NO8S and a molecular weight of 349.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanedioic acid
PubChem CID57286075
Molecular FormulaC13H19NO8S
Molecular Weight349.36 g/mol
Exact Mass349.08
IUPAC Name(2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanedioic acid
SMILESCC(=O)SC[C@@H](C)C(=O)N(CC(=O)O)[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C13H19NO8S/c1-7(6-23-8(2)15)12(20)14(5-11(18)19)9(13(21)22)3-4-10(16)17/h7,9H,3-6H2,1-2H3,(H,16,17)(H,18,19)(H,21,22)/t7-,9+/m1/s1
InChIKeyYBFZKWFBWHCSCS-APPZFPTMSA-N
XLogP0.13
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanedioic acid (CID 57286075) is (2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanedioic acid is CC(=O)SC[C@@H](C)C(=O)N(CC(=O)O)[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanedioic acid?
The InChIKey is YBFZKWFBWHCSCS-APPZFPTMSA-N. The full InChI is InChI=1S/C13H19NO8S/c1-7(6-23-8(2)15)12(20)14(5-11(18)19)9(13(21)22)3-4-10(16)17/h7,9H,3-6H2,1-2H3,(H,16,17)(H,18,19)(H,21,22)/t7-,9+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanedioic acid?
(2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanedioic acid has a molecular weight of 349.36 g/mol, XLogP of 0.13, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-(carboxymethyl)amino]pentanedioic acid is sourced from PubChem (CID 57286075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).